增量粗化的分辨率交换模拟
Resolution exchange simulation with incremental coarsening
摘要：
我们以前开发了一种称为分辨率交换的算法，它通过在高分辨率和低分辨率模拟之间交换构象来改进原子分辨率模型的规范采样[1]。在这里，我们展示了一个普遍适用的增量粗化过程，并将该算法应用于一个更大的肽，甲硫氨酸脑啡肽。此外，我们展示了分辨率和温度交换的组合，其中较粗的模拟也在升高的温度下。这两种模拟都是以“自上而下”的模式实现的，以便在不同的副本之间有效地分配CPU时间。
英文摘要：
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally applicable incremental coarsening procedure and apply the algorithm to a larger peptide, met-enkephalin. In addition, we demonstrate a combination of resolution and temperature exchange, in which the coarser simulations are also at elevated temperatures. Both simulations are implemented in a ``top-down'' mode, to allow efficient allocation of CPU time among the different replicas.
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